MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00157885

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₄S

SMILES:

Clc1ccc(NC(=O)\C(=C/c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C#N)cc1

InChI:

InChI=1/C20H14ClN3O4S/c21-15-3-5-16(6-4-15)24-20(25)14(12-22)11-17-7-10-19(28-17)13-1-8-18(9-2-13)29(23,26)27/h1-11H,(H,24,25)(H2,23,26,27)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3976 kcal/mol

Physical Properties
Molecular Weight: 427.868 g/mol	logS: -7.3553	SlogP: 3.79308	Reactive groups: 0

Topological Properties
Globularity: 0.108969	Sterimol/B1: 3.40124	Sterimol/B2: 4.92412	Sterimol/B3: 6.11564
Sterimol/B4: 7.49226	Sterimol/L: 16.0506

Surface and Volume Properties
Accessible surface: 667.967	Positive charged surface: 305.627	Negative charged surface: 362.34	Volume: 362.875
Hydrophobic surface: 440.436	Hydrophilic surface: 227.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00157886
ASINEX-ZINC00778208